Geometry & MOs

Info

ID:	60870
PubChem CID:	26702758
Reduced:	BrSN2O3H19C20 (1)
Stoich.:	ABC2D3E19F20 (1)
Weight, g/mol:	446.02998
ΔH_f, kcal/mol:	-45.06
Dipole, Da:	4.4
IP(EA), eV:	-9.09(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(4-bromo-3,5-dimethoxyphenyl)methanone

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1Br)OC)C(=O)N2CCC[C@@H]2C3=NC4=CC=CC=C4S3

DOS

IR

Vibrations